3-[4-[(2E,3Z)-3-ethenyl-2-(2-methylbutylidene)hexa-3,5-dienimidoyl]phenyl]-5-morpholin-4-ylthieno[3,2-b]pyran-7-one

C30H32N2O3S — CID 142505768

About 3-[4-[(2E,3Z)-3-ethenyl-2-(2-methylbutylidene)hexa-3,5-dienimidoyl]phenyl]-5-morpholin-4-ylthieno[3,2-b]pyran-7-one

3-[4-[(2E,3Z)-3-ethenyl-2-(2-methylbutylidene)hexa-3,5-dienimidoyl]phenyl]-5-morpholin-4-ylthieno[3,2-b]pyran-7-one (PubChem CID 142505768) has the molecular formula C30H32N2O3S and a molecular weight of 500.66 g/mol. Its IUPAC name is 3-[4-[(2E,3Z)-3-ethenyl-2-(2-methylbutylidene)hexa-3,5-dienimidoyl]phenyl]-5-morpholin-4-ylthieno[3,2-b]pyran-7-one.

Molecular Properties

• Compound Name: 3-[4-[(2E,3Z)-3-ethenyl-2-(2-methylbutylidene)hexa-3,5-dienimidoyl]phenyl]-5-morpholin-4-ylthieno[3,2-b]pyran-7-one
• PubChem CID: 142505768
• Molecular Formula: C30H32N2O3S
• Molecular Weight: 500.66 g/mol
• Exact Mass: 500.21
• IUPAC Name: 3-[4-[(2E,3Z)-3-ethenyl-2-(2-methylbutylidene)hexa-3,5-dienimidoyl]phenyl]-5-morpholin-4-ylthieno[3,2-b]pyran-7-one
• SMILES: [H]/N=C(C(=C\C(C)CC)\C(C=C)=C/C=C)/c1ccc(-c2csc3c(=O)cc(N4CCOCC4)oc23)cc1
• InChI: InChI=1S/C30H32N2O3S/c1-5-8-21(7-3)24(17-20(4)6-2)28(31)23-11-9-22(10-12-23)25-19-36-30-26(33)18-27(35-29(25)30)32-13-15-34-16-14-32/h5,7-12,17-20,31H,1,3,6,13-16H2,2,4H3/b21-8-,24-17+,31-28-
• InChIKey: BDKHAXLUWXAEKG-TYWOIPMZSA-N
• XLogP: 7.00
• TPSA: 66.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.66
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2E,3Z)-3-ethenyl-2-(2-methylbutylidene)hexa-3,5-dienimidoyl]phenyl]-5-morpholin-4-ylthieno[3,2-b]pyran-7-one?

The IUPAC name of 3-[4-[(2E,3Z)-3-ethenyl-2-(2-methylbutylidene)hexa-3,5-dienimidoyl]phenyl]-5-morpholin-4-ylthieno[3,2-b]pyran-7-one (CID 142505768) is 3-[4-[(2E,3Z)-3-ethenyl-2-(2-methylbutylidene)hexa-3,5-dienimidoyl]phenyl]-5-morpholin-4-ylthieno[3,2-b]pyran-7-one.

What is the SMILES notation for 3-[4-[(2E,3Z)-3-ethenyl-2-(2-methylbutylidene)hexa-3,5-dienimidoyl]phenyl]-5-morpholin-4-ylthieno[3,2-b]pyran-7-one?

The canonical SMILES for 3-[4-[(2E,3Z)-3-ethenyl-2-(2-methylbutylidene)hexa-3,5-dienimidoyl]phenyl]-5-morpholin-4-ylthieno[3,2-b]pyran-7-one is [H]/N=C(C(=C\C(C)CC)\C(C=C)=C/C=C)/c1ccc(-c2csc3c(=O)cc(N4CCOCC4)oc23)cc1.

What is the InChIKey of 3-[4-[(2E,3Z)-3-ethenyl-2-(2-methylbutylidene)hexa-3,5-dienimidoyl]phenyl]-5-morpholin-4-ylthieno[3,2-b]pyran-7-one?

The InChIKey is BDKHAXLUWXAEKG-TYWOIPMZSA-N. The full InChI is InChI=1S/C30H32N2O3S/c1-5-8-21(7-3)24(17-20(4)6-2)28(31)23-11-9-22(10-12-23)25-19-36-30-26(33)18-27(35-29(25)30)32-13-15-34-16-14-32/h5,7-12,17-20,31H,1,3,6,13-16H2,2,4H3/b21-8-,24-17+,31-28-.

What are the key properties of 3-[4-[(2E,3Z)-3-ethenyl-2-(2-methylbutylidene)hexa-3,5-dienimidoyl]phenyl]-5-morpholin-4-ylthieno[3,2-b]pyran-7-one?

3-[4-[(2E,3Z)-3-ethenyl-2-(2-methylbutylidene)hexa-3,5-dienimidoyl]phenyl]-5-morpholin-4-ylthieno[3,2-b]pyran-7-one has a molecular weight of 500.66 g/mol, XLogP of 7.00, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(2E,3Z)-3-ethenyl-2-(2-methylbutylidene)hexa-3,5-dienimidoyl]phenyl]-5-morpholin-4-ylthieno[3,2-b]pyran-7-one is sourced from PubChem (CID 142505768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).